Re: [h5md-user] Case of 1D systems

[Peter Colberg]

Hi Felix, hi Pierre,

On Tue, Aug 16, 2011 at 10:44:35AM -0400, Pierre de Buyl wrote:
> Hi Felix,
> 
> One of the reasons I am asking this is that in my current
> implementation, the H5MD routines automatically take into account
> the kind and shape of the data that is sent to them.
> What happens is that it ends up being easier to work without the
> last dimension, then. I need to add it "by hand" for now.
> 
> If the same situation happens in other implementations, it becomes
> easier to drop the last dimension, else not.
> As for the analysis, I usually do it in Python where it would quite
> easy to handle the flexibility.

I second that.

In HALMD we would have the same issue: 1-dimensional coordinates stored
in a vector<double> would be written with one dimension less than
multi-dimensional coordinates in a vector<fixed_vector<double, N> >.

Peter